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Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions (open access)

Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions

Article describing an algorithm or computing the detailed surface charge distributions in equilibrium electrostatic situations and in steady-state DC circuits, and discuss the results of the computations of surface charge distributions for several systems.
Date: December 14, 2018
Creator: Chabay, Ruth & Sherwood, Bruce
System: The UNT Digital Library
Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds (open access)

Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date: November 19, 2019
Creator: Zhou, Christopher X. & Cundari, Thomas R., 1964-
System: The UNT Digital Library
Fe/GeTe(111) heterostructures as an avenue towards spintronics based on ferroelectric Rashba semiconductors (open access)

Fe/GeTe(111) heterostructures as an avenue towards spintronics based on ferroelectric Rashba semiconductors

Article investigating the electronic structure of Fe/GeTe(111), a prototypical ferromagnetic/Rashba-ferroelectric interface, by performing density functional theory and Green's functions calculations complemented by x-ray photoemission spectroscopy.
Date: February 19, 2019
Creator: Sławińska, Jagoda; Di Sante, Domenico; Varotto, Sara; Rinaldi, Christian & Picozzi, Silvia
System: The UNT Digital Library
Persistent spin helix in Rashba-Dresselhaus ferroelectric CsBiNb2O7 (open access)

Persistent spin helix in Rashba-Dresselhaus ferroelectric CsBiNb2O7

Article reporting that CsBiNb₂O₇, a layered perovskite of Dion-Jacobson type, is a robust ferroelectric with sufficiently strong spin-orbit coupling and spin texture reversible by electric field. The study reveals that its topmost valence band's spin texture is quasi-independent from the momentum, as a result of the low symmetry of its ferroelectric phase. The peculiar spin-polarization pattern in the momentum space may yield the so-called “persistent spin helix,” a specific spin-wave mode which protects the spin from decoherence in the diffusive transport regime, potentially ensuring a very long spin lifetime in this material.
Date: August 19, 2019
Creator: Sławińska, Jagoda; Autieri, Carmine; Barone, Paolo & Picozzi, Silvia
System: The UNT Digital Library